(3S,4S)-4-cyclopropyl-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 557637
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: N1(C(=O)c2c(n3ncnc3)cccc2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)C(=O)c1ccccc1n1ncnc1
• InChI: InChI=1S/C17H18N4O3/c22-16(12-3-1-2-4-15(12)21-10-18-9-19-21)20-7-13(11-5-6-11)14(8-20)17(23)24/h1-4,9-11,13-14H,5-8H2,(H,23,24)/t13-,14+/m0/s1
• InChIKey: CDENGHPIVYLBCT-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[2-(1,2,4-triazol-1-yl)benzoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8695905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5559013
• LogD (pH = 7.4): -2.1455984
• Log P: 0.99896884
• 摩尔折射率: 87.9115 cm^3
• 极化性: 33.183254 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.0
• LOG S: -2.89
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4